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PUBCHEM-ZINC00364468

 MMsINC code: MMs02663670
Type: Neutral
Formula: C11H13BrO4
SMILES:   Brc1oc(cc1)C(OC1CCCCC1O)=O
InChI:   InChI=1/C11H13BrO4/c12-10-6-5-9(15-10)11(14)16-8-4-2-1-3-7(8)13/h5-8,13H,1-4H2/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=35.8417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.125 g/mol  logS: -3.67321  SlogP: 2.5024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749264  Sterimol/B1: 2.52221  Sterimol/B2: 2.79075  Sterimol/B3: 3.78765
  Sterimol/B4: 5.4496  Sterimol/L: 14.1065 
 
 Surface and Volume Properties
  Accessible surface: 466.047  Positive charged surface: 250.608  Negative charged surface: 215.439  Volume: 224.875
  Hydrophobic surface: 382.206  Hydrophilic surface: 83.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.